Cation-containing lipid membranes – experiment and md simulations

Kučerka, Norbert; Dushanov, Ermuhammas; Kholmurodov, Kholmirzo T.; Katsaras, John; Uhríková, Daniela

doi:10.1515/afpuc-2016-0018

Title: Cation-containing lipid membranes – experiment and md simulations

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Abstract

Here, using small angle neutron diffraction and molecular dynamics simulations we studied the interactions between calcium (Ca²⁺) or zinc (Zn²⁺) cations, and oriented gel phase dipalmitoyl-phosphatidylcholine (DPPC) bilayers. For both cations studied at ~1:7 divalent metal ion to lipid molar ratio (Me2+:DPPC), bilayer thickness increased. Simulation results helped reveal subtle differences in the effects of the two cations on gel phase membranes.

Authors:

Kučerka, Norbert ^[1]; Dushanov, Ermuhammas ^[2]; Kholmurodov, Kholmirzo T. ^[3];

^[4]; Uhríková, Daniela ^[5]

Comenius Univ., Bratislava (Slovakia). Dept. of Physical Chemistry of Drugs; Frank Lab. of Neutron Physics, Dubna (Russia)
Joint Inst. for Nuclear Research (JINR), Dubna (Russian Federation). Lab. of Radiation Biology
Frank Lab. of Neutron Physics, Dubna (Russia); Dubna State Univ., Dubna (Russia)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Shull Wollan Center: A Joint Inst. for Neutron Sciences
Comenius Univ., Bratislava (Slovakia). Dept. of Physical Chemistry of Drugs

Publication Date:: Mon Nov 27 00:00:00 EST 2017

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1423100

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: European Pharmaceutical Journal

Additional Journal Information:: Journal Volume: 64; Journal Issue: 2; Journal ID: ISSN 2453-6725

Country of Publication:: United States

Language:: English

Subject:: 59 BASIC BIOLOGICAL SCIENCES; Lipid bilayer; metal ions; small angle neutron diffraction; MD simulations; simulation-to-experiment analysis

Citation Formats


                    Kučerka, Norbert, Dushanov, Ermuhammas, Kholmurodov, Kholmirzo T., Katsaras, John, and Uhríková, Daniela. Cation-containing lipid membranes – experiment and md simulations.  United States: N. p., 2017. 
Web.  doi:10.1515/afpuc-2016-0018.

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                    Kučerka, Norbert, Dushanov, Ermuhammas, Kholmurodov, Kholmirzo T., Katsaras, John, & Uhríková, Daniela. Cation-containing lipid membranes – experiment and md simulations.  United States.  https://doi.org/10.1515/afpuc-2016-0018

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                    Kučerka, Norbert, Dushanov, Ermuhammas, Kholmurodov, Kholmirzo T., Katsaras, John, and Uhríková, Daniela. Mon .  
"Cation-containing lipid membranes – experiment and md simulations".  United States.  https://doi.org/10.1515/afpuc-2016-0018.  https://www.osti.gov/servlets/purl/1423100.

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@article{osti_1423100,

  title        = {Cation-containing lipid membranes – experiment and md simulations},

  author       = {Kučerka, Norbert and Dushanov, Ermuhammas and Kholmurodov, Kholmirzo T. and Katsaras, John and Uhríková, Daniela},

  abstractNote = {Here, using small angle neutron diffraction and molecular dynamics simulations we studied the interactions between calcium (Ca2+) or zinc (Zn2+) cations, and oriented gel phase dipalmitoyl-phosphatidylcholine (DPPC) bilayers. For both cations studied at ~1:7 divalent metal ion to lipid molar ratio (Me2+:DPPC), bilayer thickness increased. Simulation results helped reveal subtle differences in the effects of the two cations on gel phase membranes.},

  doi          = {10.1515/afpuc-2016-0018},

  journal      = {European Pharmaceutical Journal},

  number       = 2,

  volume       = 64,

  place        = {United States},

  year         = {Mon Nov 27 00:00:00 EST 2017},

  month        = {Mon Nov 27 00:00:00 EST 2017}

}

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